MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03099128

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C)c1cc2c([nH]c(C(OCCC)=O)c2C(O)c2ncccc2)cc1

InChI:

InChI=1/C19H20N2O4/c1-3-10-25-19(23)17-16(18(22)15-6-4-5-9-20-15)13-11-12(24-2)7-8-14(13)21-17/h4-9,11,18,21-22H,3,10H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.713 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.22249	SlogP: 3.3155	Reactive groups: 0

Topological Properties
Globularity: 0.0756053	Sterimol/B1: 3.1821	Sterimol/B2: 3.47428	Sterimol/B3: 4.55054
Sterimol/B4: 8.78308	Sterimol/L: 17.5361

Surface and Volume Properties
Accessible surface: 605.84	Positive charged surface: 427.659	Negative charged surface: 173.322	Volume: 323.25
Hydrophobic surface: 490.302	Hydrophilic surface: 115.538

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.